N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

C44H31ClF7N7O2 — CID 87442056

IUPACN-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
SMILESCN(C)CCNc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1.Nc1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C24H20ClF3N4O.C20H11F4N3O/c1-31(2)11-9-29-21-13-17(15-7-6-14(26)12-18(15)25)16-8-10-32(33)24(23(16)30-21)22-19(27)4-3-5-20(22)28;21-10-4-5-11(16(24)8-10)13-9-17(25)26-19-12(13)6-7-27(28)20(19)18-14(22)2-1-3-15(18)23/h3-8,10,12-13H,9,11H2,1-2H3,(H,29,30);1-9H,(H2,25,26)
InChIKeyXDMWWXZAWGFMTE-UHFFFAOYSA-N
MW858.22 g/mol
LogP9.59
Rot. Bonds8

About N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (PubChem CID 87442056) has the molecular formula C44H31ClF7N7O2 and a molecular weight of 858.22 g/mol. Its IUPAC name is N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound NameN-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
PubChem CID87442056
Molecular FormulaC44H31ClF7N7O2
Molecular Weight858.22 g/mol
Exact Mass857.21
IUPAC NameN-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
SMILESCN(C)CCNc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1.Nc1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C24H20ClF3N4O.C20H11F4N3O/c1-31(2)11-9-29-21-13-17(15-7-6-14(26)12-18(15)25)16-8-10-32(33)24(23(16)30-21)22-19(27)4-3-5-20(22)28;21-10-4-5-11(16(24)8-10)13-9-17(25)26-19-12(13)6-7-27(28)20(19)18-14(22)2-1-3-15(18)23/h3-8,10,12-13H,9,11H2,1-2H3,(H,29,30);1-9H,(H2,25,26)
InChIKeyXDMWWXZAWGFMTE-UHFFFAOYSA-N
XLogP9.59
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.22
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (CID 87442056) is N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is CN(C)CCNc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1.Nc1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1.
What is the InChIKey of N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is XDMWWXZAWGFMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O.C20H11F4N3O/c1-31(2)11-9-29-21-13-17(15-7-6-14(26)12-18(15)25)16-8-10-32(33)24(23(16)30-21)22-19(27)4-3-5-20(22)28;21-10-4-5-11(16(24)8-10)13-9-17(25)26-19-12(13)6-7-27(28)20(19)18-14(22)2-1-3-15(18)23/h3-8,10,12-13H,9,11H2,1-2H3,(H,29,30);1-9H,(H2,25,26).
What are the key properties of N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 858.22 g/mol, XLogP of 9.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]-N',N'-dimethylethane-1,2-diamine;4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 87442056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).